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Ho4Tm8Mg

Alexandria ALEX

Alex-ID: agm006089658 · Space group: R-3m (#166)

Basic Information

Formula
Ho4Tm8Mg
Alex-ID
agm006089658
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
402.92
ų
Cell a
7.0378
Å
Cell b
7.0378
Å
Cell c
10.2342
Å
α angle
90.00
°
β angle
110.11
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Tm8Mg
Ho
4.00 · 30.8%
Tm
8.00 · 61.5%
Mg
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2287
eV/atom
Formation energy
0.2072
eV/atom
Corrected total energy
-52.9874
eV
Raw total energy
-52.9874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
17.1468
Total magnetisation
0.0074
μB

Additional Information

Prototype ID

AB4C8_115_spg166

Decomposition

HoTm2 HoTm5 Ho2Mg

Computed at

2023-08-30 14:08:46.440684

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006089658).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006089658
data_agm006089658
_cell_length_a     7.03784
_cell_length_b     7.03784
_cell_length_c     10.23424
_cell_angle_alpha  89.99992
_cell_angle_beta   110.11089
_cell_angle_gamma  120.00002
_cell_volume       402.91717
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.57687 0.78843 0.36531 1.00000
  Tm2 Tm 0.42313 0.21156 0.63469 1.00000
  Tm3 Tm 0.50794 0.25397 0.29055 1.00000
  Tm4 Tm 0.96342 0.21739 0.70945 1.00000
  Tm5 Tm 0.49206 0.74603 0.70945 1.00000
  Tm6 Tm 0.96342 0.74603 0.70945 1.00000
  Tm7 Tm 0.03658 0.25397 0.29055 1.00000
  Tm8 Tm 0.03658 0.78261 0.29055 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
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